GENERAL INFO

Title: 000028466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1039.65666234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0499 3.5935 -1.3332 3.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9072 -150.2780 -143.8301 0.0135 1.5687 8.7913

JOB |

Energies

Energy Value Units
SCF Done: -1039.65659903 Eh
Zero-point correction 0.469379 Eh
Thermal correction to Energy 0.496252 Eh
Thermal correction to Enthalpy 0.497197 Eh
Thermal correction to Gibbs Free Energy 0.406807 Eh
Sum of electronic and zero-point Energies -1039.187220 Eh
Sum of electronic and thermal Energies -1039.160347 Eh
Sum of electronic and thermal Enthalpies -1039.159402 Eh
Sum of electronic and thermal Free Energies -1039.249792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0092 3.5115 1.5370 3.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8883 -148.6345 -144.8819 -0.5763 1.3204 -8.9865

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